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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | pelargonic-acid_CONF150_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34374974; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF172_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34222536; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF144_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34256258; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF164_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34339551; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF176_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34096125; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF179_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34213301; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF197_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34280081; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF16_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34436294; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF80_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40435695; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF81_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40451408; Eh |
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